(2H5)benzoic acid

• ChemBase ID: 106246
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)benzoic acid
• IUPAC Traditional name: (^2H₅)benzoic acid
• Synonyms: Benzenecarboxylic Acid-d5; Benzeneformic Acid-d5; Benzenemethanoic Acid-d5; Carboxybenzene-d5; Dracylic Acid-d5; E 210-d5; HA 1; MENNO-Florades-d5; NSC 149-d5; Phenylcarboxylic Acid-d5; Phenylformic Acid-d5; Purox B-d5; Retarder BA-d5; Retardex-d5; Salvo Liquid-d5; Solvo Powder-d5; Tenn-Plas-d5; VevoVitall-d5; Benzoic Acid-d5; Benzoic-d5 acid-(phenyl-d5); Benzoic acid-2,3,4,5,6-d5; BENZOIC ACID [D5]; 苯甲酸-d5（苯基-d5）; 苯甲酸-2,3,4,5,6-d5

Database IDs

• CAS Number: 1079-02-3
• EC Number: 214-089-0
• MDL Number: MFCD00002400
• PubChem SID: 24852996; 162105371
• PubChem CID: 71603

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.680265 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 121-125 °C(lit.); 122-124°C
• Boiling Point: 249 °C(lit.)
• Auto Ignition Point: 1061 °F
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%; 99% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 127.11 by atom % calculation
• Linear Formula: C6D5CO2H

DETAILS

MP Biomedicals - 02521237

C₆ D₅ COOH
Purity: 99% D atom.

Sigma Aldrich - 217158

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.